4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol

C16H15NO5 — CID 118728479

IUPAC4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol
SMILESCOc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C/C2=N/O
InChIInChI=1S/C16H15NO5/c1-21-10-3-4-11-12(17-20)8-15(22-16(11)7-10)9-2-5-13(18)14(19)6-9/h2-7,15,18-20H,8H2,1H3/b17-12-
InChIKeyMFLQGJKJRVEIDN-ATVHPVEESA-N
MW301.30 g/mol
LogP2.81
Rot. Bonds2

About 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol

4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol (PubChem CID 118728479) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol
PubChem CID118728479
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol
SMILESCOc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C/C2=N/O
InChIInChI=1S/C16H15NO5/c1-21-10-3-4-11-12(17-20)8-15(22-16(11)7-10)9-2-5-13(18)14(19)6-9/h2-7,15,18-20H,8H2,1H3/b17-12-
InChIKeyMFLQGJKJRVEIDN-ATVHPVEESA-N
XLogP2.81
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2-diol
CID 14157885
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 16655803
2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 73299305
4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677223
4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
CID 121301448
2-(4-fluoro-3-methylphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672406
(2S,4E)-4-hydroxyimino-2-(4-hydroxyphenyl)-2,3-dihydrochromene-5,7-diol
CID 177439381
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
2-(3-fluoro-5-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672632
2-(3,5-dimethylphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672605

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol (CID 118728479) is 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol is COc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C/C2=N/O.
What is the InChIKey of 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol?
The InChIKey is MFLQGJKJRVEIDN-ATVHPVEESA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-10-3-4-11-12(17-20)8-15(22-16(11)7-10)9-2-5-13(18)14(19)6-9/h2-7,15,18-20H,8H2,1H3/b17-12-.
What are the key properties of 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol?
4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol has a molecular weight of 301.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol is sourced from PubChem (CID 118728479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).